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- D. López-Durán, Enrico Bodo, Franco A Gianturco
- Computer Physics Communications
- 2008

- Fabio Marinetti, Ll Uranga-Piña, Emanuele Coccia, D. López-Durán, Enrico Bodo, Franco A Gianturco
- The journal of physical chemistry. A
- 2007

Ab initio computed interaction forces are employed to describe the microsolvation of the A+2(2Sigma) (A=Li, Na, K) molecular ion in 4He clusters of small variable size. The minimum energy structures… (More)

- Cono Di Paola, Franco A Gianturco, +4 authors Julius L. Jellinek
- Chemphyschem : a European journal of chemical…
- 2005

The Born-Oppenheimer potential energy surface for the Br2(X) molecule interacting with a varying number of 4He bosons is constructed following two different schemes which employ either a full ab… (More)

- Pablo Villarreal, María Pilar de Lara-Castells, +4 authors Julius L. Jellinek
- 2007

A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He… (More)

- Ricardo Pérez de Tudela, D. López-Durán, +4 authors Ersin Yurtsever
- The journal of physical chemistry. A
- 2011

We present in this work the study of small (4)He(N)-Cs(2)((3)Σ(u)) aggregates (2 ≤ N ≤ 30) through combined variational, diffusion Monte Carlo (DMC), and path integral Monte Carlo (PIMC)… (More)

- D. López-Durán, María Pilar de Lara-Castells, +4 authors Julius L. Jellinek
- The Journal of chemical physics
- 2004

The aim of this paper is to elucidate the role played by the bosonic/fermionic character of N He atoms solvating a Br2(X) molecule. To this end, an adiabatic model in the molecular stretching… (More)

- M. P. de Lara-Castells, D. López-Durán, Gerardo Delgado-Barrio, Pablo Villarreal, Franco A Gianturco
- 2005

Energies and density distributions of the helium atoms in Br 2sXd s HedN clusters are calculated using a quantum “Hartree-like” approach in which the dopant molecule and the He atoms play the role of… (More)

- Javier Carrasco, D. López-Durán, +7 authors M Verónica Ganduglia-Pirovano
- Angewandte Chemie
- 2015

Water dissociation is crucial in many catalytic reactions on oxide-supported transition-metal catalysts. Supported by experimental and density-functional theory results, the effect of the support on… (More)

- Stefano Bovino, Emanuele Coccia, Enrico Bodo, D. López-Durán, Franco A Gianturco
- The Journal of chemical physics
- 2009

In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss… (More)

- Rocío Rodríguez-Cantano, D. López-Durán, +4 authors Franco A Gianturco
- The journal of physical chemistry. A
- 2012

A new full-dimension potential energy surface of the three-body He-Rb₂(³Σ(u)(+)) complex and a quantum study of small (⁴He)(N)-Rb₂(³Σ(u)(+)) clusters, 1 ≤ N ≤ 4, are presented. We have accurately… (More)